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V2Sb5S12

Alexandria ALEX

Alex-ID: agm005648769 · Space group: C2/m (#12)

Basic Information

Formula
V2Sb5S12
Alex-ID
agm005648769
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
685.52
ų
Cell a
10.4606
Å
Cell b
14.2781
Å
Cell c
11.4235
Å
α angle
142.47
°
β angle
117.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2Sb5S12
V
2.00 · 10.5%
Sb
5.00 · 26.3%
S
12.00 · 63.2%

Energy & Stability

Energy above hull
0.2428
eV/atom
Formation energy
-0.6221
eV/atom
Corrected total energy
-100.1976
eV
Raw total energy
-92.2361
eV

Electronic Structure

Indirect band gap
0.1696
eV
Direct band gap
0.2412
eV
DOS at Fermi level
3.3838
Total magnetisation
0.8742
μB

Additional Information

Prototype ID

A2B5C12_507_spg12

Decomposition

V5S8 Sb2S3 VS4

Computed at

2023-06-26 14:58:00.783431

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005648769).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005648769
data_agm005648769
_cell_length_a     10.46056
_cell_length_b     14.27815
_cell_length_c     11.42352
_cell_angle_alpha  142.47213
_cell_angle_beta   117.24861
_cell_angle_gamma  89.99996
_cell_volume       685.52204
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  V1 V 0.86952 0.00000 1.00000 1.00000
  V2 V 0.13048 1.00000 0.00000 1.00000
  Sb1 Sb 0.73012 0.53620 0.46024 1.00000
  Sb2 Sb 0.61966 0.01965 0.23932 1.00000
  Sb3 Sb 0.00000 0.50000 0.00000 1.00000
  Sb4 Sb 0.38034 0.98035 0.76068 1.00000
  Sb5 Sb 0.26988 0.46380 0.53976 1.00000
  S1 S 0.81141 0.80793 0.62283 1.00000
  S2 S 0.36574 0.76197 0.39200 1.00000
  S3 S 0.02626 0.76197 0.39200 1.00000
  S4 S 0.31062 0.22852 0.17023 1.00000
  S5 S 0.85961 0.22852 0.17023 1.00000
  S6 S 0.52509 0.73511 0.05018 1.00000
  S7 S 0.47491 0.26489 0.94982 1.00000
  S8 S 0.68938 0.77148 0.82977 1.00000
  S9 S 0.14039 0.77148 0.82977 1.00000
  S10 S 0.63426 0.23803 0.60800 1.00000
  S11 S 0.97374 0.23803 0.60800 1.00000
  S12 S 0.18859 0.19207 0.37717 1.00000
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